5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile

C13H12BrN3O — CID 114891103

IUPAC5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile
SMILESCC(C)n1cc(Oc2ccc(Br)cc2C#N)cn1
InChIInChI=1S/C13H12BrN3O/c1-9(2)17-8-12(7-16-17)18-13-4-3-11(14)5-10(13)6-15/h3-5,7-9H,1-2H3
InChIKeyCNODFUBLOXPKIF-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.89
Rot. Bonds3

About 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile

5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile (PubChem CID 114891103) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile
PubChem CID114891103
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile
SMILESCC(C)n1cc(Oc2ccc(Br)cc2C#N)cn1
InChIInChI=1S/C13H12BrN3O/c1-9(2)17-8-12(7-16-17)18-13-4-3-11(14)5-10(13)6-15/h3-5,7-9H,1-2H3
InChIKeyCNODFUBLOXPKIF-UHFFFAOYSA-N
XLogP3.89
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 114891101
4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800549
4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole
CID 107089280
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide
CID 114892301
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanol
CID 104893650
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 104893574
[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine
CID 116800206
N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine
CID 116802340
5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 116801286
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
CID 114891024
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile?
The IUPAC name of 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile (CID 114891103) is 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile.
What is the SMILES notation for 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile?
The canonical SMILES for 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile is CC(C)n1cc(Oc2ccc(Br)cc2C#N)cn1.
What is the InChIKey of 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile?
The InChIKey is CNODFUBLOXPKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-9(2)17-8-12(7-16-17)18-13-4-3-11(14)5-10(13)6-15/h3-5,7-9H,1-2H3.
What are the key properties of 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile?
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile has a molecular weight of 306.16 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile is sourced from PubChem (CID 114891103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).